1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one

C26H25F8NO2 — CID 122676435

About 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one

1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one (PubChem CID 122676435) has the molecular formula C26H25F8NO2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one
• PubChem CID: 122676435
• Molecular Formula: C26H25F8NO2
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.18
• IUPAC Name: 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C(CO)C(F)(F)F)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C26H25F8NO2/c1-23(28,26(32,33)34)17-5-8-19-16(12-17)4-9-21-24(19,13-15-2-6-18(27)7-3-15)10-11-35(21)22(37)20(14-36)25(29,30)31/h2-3,5-8,12,20-21,36H,4,9-11,13-14H2,1H3/t20?,21-,23?,24-/m1/s1
• InChIKey: HTNHYPHYWYDGRD-RTIYUPOBSA-N
• XLogP: 5.77
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one?

The IUPAC name of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one (CID 122676435) is 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one.

What is the SMILES notation for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one?

The canonical SMILES for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C(CO)C(F)(F)F)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one?

The InChIKey is HTNHYPHYWYDGRD-RTIYUPOBSA-N. The full InChI is InChI=1S/C26H25F8NO2/c1-23(28,26(32,33)34)17-5-8-19-16(12-17)4-9-21-24(19,13-15-2-6-18(27)7-3-15)10-11-35(21)22(37)20(14-36)25(29,30)31/h2-3,5-8,12,20-21,36H,4,9-11,13-14H2,1H3/t20?,21-,23?,24-/m1/s1.

What are the key properties of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one?

1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one has a molecular weight of 535.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one is sourced from PubChem (CID 122676435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).